Information card for entry 4037801

Structure parameters

• Formula: C22 H14 O6 S2
• Calculated formula: C22 H14 O6 S2
• SMILES: s1c(cc(C2=C(C(=O)c3ccccc3C2=O)c2cc(sc2C)C(=O)O)c1C)C(=O)O
• Title of publication: A Suzuki Approach to Quinone Based Diarylethene Photochromes.
• Authors of publication: Patel, Dinesh G.; Mitchell, Travis B.; Myers, Shea Douglas; Carter, Dorothy A.; Novak, Frank A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 24.614 ± 0.007 Å
• b: 11.524 ± 0.003 Å
• c: 7.454 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114.3 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No